Related papers: Planar Structures of Medium-Sized Gold Clusters Be…
The behavior of identical particles interacting through the harmonic-repulsive pair potential has been studied in 3D using molecular dynamics simulations at a number of different densities. We found that at many densities, as the…
Many-electron correlation methods offer a systematic approach to predicting material properties with high precision. However, practically attaining accurate ground-state properties for bulk metals presents significant challenges. In this…
An expansion of energy characteristics of wide thin slab of thickness L in power of 1/L is constructed using the free-electron approximation and the model of a potential well of finite depth. Accuracy of results in each order of the…
The thermodynamic stability of structural isomers of $\mathrm{C}_{24}$, $\mathrm{C}_{26}$, $\mathrm{C}_{28}$ and $\mathrm{C}_{32}$, including fullerenes, is studied using density functional and quantum Monte Carlo methods. The energetic…
A comprehensive study on the relative structural stability of various nanostructures of carbon clusters (including fullerenes, cages, onions, icosahedral clusters, bucky-diamond clusters, spherically bulk terminated clusters, and clusters…
We investigate the magnetic properties of small transition metal clusters using a simple statistical model, which requires some input data from ab initio spin-density functional calculations. In our study we consider a thermodynamically…
Finite systems in confining potentials are known to undergo structural transitions similar to phase transitions. However, these systems are inhomogeneous, and their "melting" point may depend on the position in the trap and vary with the…
Polarizabilities of Ge$_n$ clusters with 2 to 25 atoms are calculated using coupled-perturbation Hartree-Fock (CPHF) and finite field (FF) method within density functional theory. The polarizabilities of the Ge$_n$ clusters increase rapidly…
We study the effects of long range interactions on the phases observed in cohesive granular materials. At high vibration amplitudes, a gas of magnetized particles is observed with velocity distributions similar to non-magnetized particles.…
Dissociation and fission of small neutral, singly and doubly charged strontium clusters are studied by means of ab initio density functional theory methods and high-resolution time-of-flight mass spectrometry. Magic numbers for small…
Trapped singly-charged ions can crystallize as a result of laser cooling. The emerging structure depends on the number of particles and on the geometry of the trapping potential. In linear multipole radiofrequency traps, the geometry of the…
We determine the structure and melting behavior of supported metallic clusters using an ab initio density-functional-based treatment of intracluster interactions and an approximate treatment of the surface as an idealized smooth plane…
We show that electronic-entropy effects in the size-evolutionary patterns of relatively small (as small as 20 atoms), simple-metal clusters become prominent already at moderate temperatures. Detailed agreement between our…
Together with the second generation REBO reactive potential, replica-exchange molecular dynamics simulations coupled with systematic quenching were used to generate a broad set of isomers for neutral C$_n$ clusters with $n=24$, 42, and 60.…
Finite gold nanowires containing less than 1000 atoms are studied using the molecular dynamics simulation method and embedded atom potential. Nanowires with the face-centered cubic structure and the (111) oriented cross-section are prepared…
Using the Embedded Atom Method as developed by Voter and Chen in combination with the {\it variable metric/quasi-Newton} and our own {\it Aufbau/Abbau} methods, we have identified the three most stable isomers of Au$_N$ clusters with $N$ up…
A theory for an electron affinity of ionic clusters is proposed both in a quasiclassical approach and with quantization of a polarization electric field in a nanoparticle. An interaction of an electron with longitudinal optical phonons in…
Composition, atomic structure, and electronic properties of TM$_x$Mg$_y$O$_z$ clusters (TM = Cr, Ni, Fe, Co, $x+y \leq 3$) at realistic temperature $T$ and partial oxygen pressure $p_{\textrm{O}_2}$ conditions are explored using the {\em ab…
In this work, we have shown the important role of the finite-size correction to the work function in predicting the correct positions of the centroid of excess charge in positively charged simple metal clusters with different $r_s$ values…
We have developed a technology to reproducibly make gaps with distance control on the single atom scale. The gold contacts are flat on the nanometre scale and are fabricated on an oxidized aluminium film that serves as a gate. We show that…